Ligand profile

OVQ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog PDB 6ykv UniProt Q5FAJ3 Formula C₂₂H₃₄N₆O₇S
Mol. weight 526.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OVQ
PDB
6ykv
UniProt (similar protein)
Q5FAJ3
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 526.62 Da
LogP (Crippen) -0.39
H-bond donors 4
H-bond acceptors 12
TPSA 191.78 Ų
Rotatable bonds 12
Aromatic rings 2 / 3
Heavy atoms 36
Fraction sp³ C 0.64
Formula C₂₂H₃₄N₆O₇S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 191.8
  • −1 ≤ LogP ≤ 5 -0.39
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 526.6
  • LogP ≤ 5 -0.39
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 191.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](CO1)CCCn2cc(nn2)c3cccnc3)O)O)N
InChI 
InChI=1S/C22H34N6O7S/c1-14(2)9-17(23)22(31)26-36(32,33)35-13-19-21(30)20(29)16(12-34-19)6-4-8-28-11-18(25-27-28)15-5-3-7-24-10-15/h3,5,7,10-11,14,16-17,19-21,29-30H,4,6,8-9,12-13,23H2,1-2H3,(H,26,31)/t16-,17+,19-,20+,21-/m1/s1
InChIKey 
ADQFJUZJIVRSDT-LXDWIVHCSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
PDB
Binding sites
PF09334

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00030.

PDB 20

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 21

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)